1-[1'-(2,3-dihydro-1H-indene-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 582102
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc3c(cc1)CCC3)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)CCC3)nc[nH]2
• InChI: InChI=1S/C22H26N4O2/c1-15(27)26-10-7-19-20(24-14-23-19)22(26)8-11-25(12-9-22)21(28)18-6-5-16-3-2-4-17(16)13-18/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,24)
• InChIKey: OTIOETCWXDKKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,3-dihydro-1H-indene-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(2,3-dihydro-1H-indene-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7248777
• LogD (pH = 7.4): 1.16734
• Log P: 1.1794345
• 摩尔折射率: 107.9158 cm^3
• 极化性: 40.536037 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1